LAMMPS (30 Jun 2012)
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell

units		real
atom_style	charge

read_data	data.reax
  orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
  2 by 2 by 1 MPI processor grid
  58 atoms

replicate	7 8 10
  orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123)
  1 by 2 by 2 MPI processor grid
  32480 atoms

velocity	all create 300.0 9999

pair_style	reax/c NULL
pair_coeff      * * ffield.reax 1 2 3 4

timestep	0.1
fix		1 all nve 
fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c

thermo		10
thermo_style	custom step temp ke pe pxx pyy pzz etotal

run		100
Memory usage per processor = 93.1709 Mbytes
Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 
       0          300    29044.119   -3232140.8    22822.641    -29350.75    6269.9587   -3203096.6 
      10    297.46826    28799.012   -3231900.7    22429.987   -23451.646    8633.0049   -3203101.7 
      20    281.19693    27223.723   -3230326.1    18751.296   -10260.898    11753.565   -3203102.3 
      30    264.44558    25601.963   -3228706.6    11944.966    5439.2052    13773.246   -3203104.6 
      40    259.21484    25095.555   -3228205.6    3631.8687    18742.959    13727.737   -3203110.1 
      50    261.28801    25296.266   -3228414.6   -4398.3911    26482.009    11507.488   -3203118.3 
      60    257.70778    24949.652   -3228077.4   -9603.7946    28618.812    8576.0854   -3203127.8 
      70    247.45493    23957.034   -3227092.6   -11047.674    25561.879    5786.0486   -3203135.6 
      80    245.01206    23720.532   -3226863.5   -9338.5522    17460.083    3182.5874     -3203143 
      90    260.13702    25184.835   -3228330.6    -5427.889    5185.8606    974.51576   -3203145.8 
     100    283.73164    27469.118   -3230613.8   -830.13211   -9143.6107   -640.56137   -3203144.7 
Loop time of 111.882 on 4 procs for 100 steps with 32480 atoms

Pair  time (%) = 78.4446 (70.1135)
Neigh time (%) = 0 (0)
Comm  time (%) = 2.94055 (2.62825)
Outpt time (%) = 0.00161415 (0.00144272)
Other time (%) = 30.4955 (27.2568)

Nlocal:    8120 ave 8120 max 8120 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    21992 ave 21992 max 21992 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    3.48274e+06 ave 3.48274e+06 max 3.48274e+06 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13930976
Ave neighs/atom = 428.909
Neighbor list builds = 0
Dangerous builds = 0
